MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00297068

Type: Neutral
Formula: C₂₃H₃₀N₂

SMILES:

N1(CCN(CC1)C\C=C\c1ccccc1)CCC(C)c1ccccc1

InChI:

InChI=1/C23H30N2/c1-21(23-12-6-3-7-13-23)14-16-25-19-17-24(18-20-25)15-8-11-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3/b11-8+/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8051 kcal/mol

Physical Properties
Molecular Weight: 334.507 g/mol	logS: -4.35524	SlogP: 4.5112	Reactive groups: 0

Topological Properties
Globularity: 0.0476156	Sterimol/B1: 2.0465	Sterimol/B2: 5.19623	Sterimol/B3: 5.30348
Sterimol/B4: 5.94671	Sterimol/L: 20.5913

Surface and Volume Properties
Accessible surface: 675.823	Positive charged surface: 457.735	Negative charged surface: 218.087	Volume: 371.5
Hydrophobic surface: 638.469	Hydrophilic surface: 37.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00297069
ASINEX-ZINC04021424